11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C18H21FN4O — CID 118262461

IUPAC11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCn1c2ccncc2c2ccc(N3CCC(OCCF)CC3)nc21
InChIInChI=1S/C18H21FN4O/c1-22-16-4-8-20-12-15(16)14-2-3-17(21-18(14)22)23-9-5-13(6-10-23)24-11-7-19/h2-4,8,12-13H,5-7,9-11H2,1H3
InChIKeyMRJJKZXWIOFHME-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.08
Rot. Bonds4

About 11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 118262461) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID118262461
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCn1c2ccncc2c2ccc(N3CCC(OCCF)CC3)nc21
InChIInChI=1S/C18H21FN4O/c1-22-16-4-8-20-12-15(16)14-2-3-17(21-18(14)22)23-9-5-13(6-10-23)24-11-7-19/h2-4,8,12-13H,5-7,9-11H2,1H3
InChIKeyMRJJKZXWIOFHME-UHFFFAOYSA-N
XLogP3.08
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 118262461) is 11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cn1c2ccncc2c2ccc(N3CCC(OCCF)CC3)nc21.
What is the InChIKey of 11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is MRJJKZXWIOFHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-22-16-4-8-20-12-15(16)14-2-3-17(21-18(14)22)23-9-5-13(6-10-23)24-11-7-19/h2-4,8,12-13H,5-7,9-11H2,1H3.
What are the key properties of 11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 328.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2-fluoroethoxy)piperidin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 118262461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).